Qualitative Analysis of Magnetic Moment in BaxTiO3 - Ni xFe3- xO4 Nanocomposite Synthesized by Novel low Temperature Technique

A novel low temperature preparation technique (<500ºC) is employed for synthesizing nanoscale Barium Titanate -Nickel ferrite composites, where the particle size is controllable. Two different ratios of hard and soft site composites (BTO-NFO 80:20, BTO-NFO 70:30) are synthesized and characterized to study their unique structural, morphological and magnetic properties. The structural refinement studies using XRD data showed 43 % of hard phase (anorthic structure) and 57% of soft phase (Cubic Structure) for BTO-NFO 80:20 and similarly 76% of hard phase and 24% of soft phase in the BTO-NFO 70:30 composite respectively. The SEM and EDAX are used to identify smaller particles of 10 nm using histogram and their sample purity. The VSM analysis at room temperature shows superparamagnetic behavior within the soft ferro magnet with maximum retentivity 2.39 emu/g and saturation magnetization, 10.71 emu/g stating that the composites can be used for various biological applications like drug delivery, hyperthermia, MRI, etc. The ratio Mr/Ms is much less than 0.5, which states that multidomain grains or single domains are formed and the particle interaction is by magneto-static interaction confirming its superparamagnetic nature.

Effect of Rolling Temperature on the Structural Refinement and Mechanical Properties of Dual-Phase Heterostructured Low-Carbon Steel

Warm rolling at temperatures ranging from 25 °C to 500 °C was conducted on the dual-phase heterostructured low-carbon steel to investigate the effect of deformation temperature on the structural refinement and mechanical properties. Defying our intuition, the grain size and strength of the rolled steels do not deteriorate with the increase in deformation temperature. Warm rolling at 300 °C produces a much finer lamellar structure and higher strength than steels rolled at both room temperature and elevated temperature. It is supposed that the enhanced interactions between carbon atoms and defects (interfaces and dislocations) at 300 °C promote dislocation accumulation and stabilize the nanostructure, thus helping with producing an extremely finer structure and higher strength than other temperatures.

Peripheral Voltage-Gated Cation Channels in Neuropathic Pain and Their Potential as Therapeutic Targets

The persistence of increased excitability and spontaneous activity in injured peripheral neurons is imperative for the development and persistence of many forms of neuropathic pain. This aberrant activity involves increased activity and/or expression of voltage-gated Na+ and Ca2+ channels and hyperpolarization activated cyclic nucleotide gated (HCN) channels as well as decreased function of K+ channels. Because they display limited central side effects, peripherally restricted Na+ and Ca2+ channel blockers and K+ channel activators offer potential therapeutic approaches to pain management. This review outlines the current status and future therapeutic promise of peripherally acting channel modulators. Selective blockers of Nav1.3, Nav1.7, Nav1.8, Cav3.2, and HCN2 and activators of Kv7.2 abrogate signs of neuropathic pain in animal models. Unfortunately, their performance in the clinic has been disappointing; some substances fail to meet therapeutic end points whereas others produce dose-limiting side effects. Despite this, peripheral voltage-gated cation channels retain their promise as therapeutic targets. The way forward may include (i) further structural refinement of K+ channel activators such as retigabine and ASP0819 to improve selectivity and limit toxicity; use or modification of Na+ channel blockers such as vixotrigine, PF-05089771, A803467, PF-01247324, VX-150 or arachnid toxins such as Tap1a; the use of Ca2+ channel blockers such as TTA-P2, TTA-A2, Z 944, ACT709478, and CNCB-2; (ii) improving methods for assessing “pain” as opposed to nociception in rodent models; (iii) recognizing sex differences in pain etiology; (iv) tailoring of therapeutic approaches to meet the symptoms and etiology of pain in individual patients via quantitative sensory testing and other personalized medicine approaches; (v) targeting genetic and biochemical mechanisms controlling channel expression using anti-NGF antibodies such as tanezumab or re-purposed drugs such as vorinostat, a histone methyltransferase inhibitor used in the management of T-cell lymphoma, or cercosporamide a MNK 1/2 inhibitor used in treatment of rheumatoid arthritis; (vi) combination therapy using drugs that are selective for different channel types or regulatory processes; (vii) directing preclinical validation work toward the use of human or human-derived tissue samples; and (viii) application of molecular biological approaches such as clustered regularly interspaced short palindromic repeats (CRISPR) technology.

Structural Predictive Model of Presenilin-2 Protein and Analysis of Structural Effects of Familial Alzheimer’s Disease Mutations

Alzheimer’s disease manifests itself in brain tissue by neuronal death, due to aggregation of β-amyloid, produced by senile plaques, and hyperphosphorylation of the tau protein, which produces neurofibrillary tangles. One of the genetic markers of the disease is the gene that translates the presenilin-2 protein, which has mutations that favor the appearance of the disease and has no reported crystallographic structure. In view of this, protein modeling is performed using prediction and structural refinement tools followed by an energetic and stereochemical characterization for its validation. For the simulation, four reported mutations are chosen, which are Met239Ile, Met239Val, Ser130Leu, and Thr122Arg, all associated with various functional responses. From a theoretical analysis, a preliminary bioinformatic study is made to find the phosphorylation patterns in the protein and the hydropathic index according to the polarity and chemical environment. Molecular visualization was carried out with the Chimera 1.14 software, and the theoretical calculation with the hybrid quantum mechanics/molecular mechanics system from the semi-empirical method, with Spartan18 software and an AustinModel1 basis. These relationships allow for studying the system from a structural approach with the determination of small distance changes, potential surfaces, electrostatic maps, and angle changes, which favor the comparison between wild-type and mutant systems. With the results obtained, it is expected to complement experimental data reported in the literature from models that would allow us to understand the effects of the selected mutations.

Growth and Optical Properties of the Whole System of Li(Mn1-x,Nix)PO4 (0 ≤ x ≤ 0.5) Single Crystals

A series of single crystals of Li(Mn1-x,Nix)PO4 (x = 0.00, 0.01, 0.02, 0.03, 0.04, 0.05, 0.06, 0.08, 0.10, 0.15, 0.20, and 0.50) have been grown to large sizes up to 5 mm in diameter and 120 mm in length using the floating zone method for the first time. The comprehensive characterizations of the as-grown crystals were performed before further physical property measurements. The composition of the grown crystals was determined by energy-dispersive X-ray spectroscopy. The crystal structures were characterized by the X-ray powder diffraction method with a GSAS fitting for structural refinement, which reveals a high phase purity of the as-obtained crystals. The polarized microscopic images and Laue patterns prove the excellent quality of the single crystals. Oriented cuboids with sizes of 2.7 × 3.8 × 2.1 mm3 along the a, b, and c crystalline directions were cut and polished for further anisotropic magnetic and transparent measurements. We also first proposed a new potential application in the non-linear optical (NLO) and laser generation application for LiMPO4 (M = transition metal) materials. The optical and laser properties, such as the absorption spectra and the second harmonic generation (SHG), have been investigated and have furthermore confirmed the good quality of the as-grown single crystals.

Magnetoelectric, magnetodielectric and magneto-impedance couplings in Bi1−xNdxFe0.99Co0.01O3 compounds

In this work Bi1−xNdxFe0.99Co0.01O3 ceramics compositions were synthesized for x = 0.05, 0.20 and, y = 0.01. Structural refinement results show that most of the samples crystallized in a rhombohedral symmetry with R3c. Measurements magnetoelectric coefficient, show that the magnetoelectric coefficients are of second order. The electrical impedance characterization of in function external magnetic fields, has a relative variation of the real dielectric response, the loss tangent and the electrical impedance. The systems, as the DC magnetic field strength increased a gain in both the values of the dielectric constant variation, as well as the variation of the electrical impedance. In other words, the greater the intensity of the magnetic field, the greater your response. There were also significant variations with of the magnetic field AC.

Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement

When calculating derivatives of structure factors, there is one particular term (the derivatives of the atomic form factors) that will always be zero in the case of tabulated spherical atomic form factors. What happens if the form factors are non-spherical? The assumption that this particular term is very close to zero is generally made in non-spherical refinements (for example, implementations of Hirshfeld atom refinement or transferable aspherical atom models), unless the form factors are refinable parameters (for example multipole modelling). To evaluate this general approximation for one specific method, a numerical differentiation was implemented within the NoSpherA2 framework to calculate the derivatives of the structure factors in a Hirshfeld atom refinement directly as accurately as possible, thus bypassing the approximation altogether. Comparing wR 2 factors and atomic parameters, along with their uncertainties from the approximate and numerically differentiating refinements, it turns out that the impact of this approximation on the final crystallographic model is indeed negligible.

Powder XRD Study of Changes of Cd2+ Modified Clinoptilolite at Different Stages of the Ion Exchange Process

Cadmium exchange on clinoptilolite is performed and structurally studied for different durations of the ion exchange process (2 h, 24 h, 72 h, 168 h, 12 days, 22 days) at room temperature and 90 °C. The distribution of Cd2+ ions in all samples is elucidated after exchange on clinoptilolite using powder XRD data processed by Rietveld structural software. Clinoptilolite is not selective for cadmium cations, but at 90 °C the exchange is ~2.5 cations per unit cell. At RT it reaches ~1.25 cations per unit cell being twice as low. The obtained maximum exchanged sample for 22 days 90 °C was structurally refined in order to find the cadmium positions in the clinoptilolite voids. The structural refinements of the occupations of the incoming and outgoing cations give an idea of how the intracrystalline diffusion is processed. A good correlation between results obtained by structural refinement of the Cd-exchanged samples and the data of the EDS measurements was achieved.

The repetitive local sampling and the local distribution theory

Molecular simulation is a mature and versatile tool set widely utilized in many subjects with more than 30,000 publications each year. However, its methodology development has been struggling with a tradeoff between accuracy/resolution and speed, significant improvement of both beyond present state of the art is necessary to reliably substitute many expensive and laborious experiments in molecular biology, materials science and nanotechnology. Previously, the ubiquitous issue regarding severe wasting of computational resources in all forms of molecular simulations due to repetitive local sampling was raised, and the local free energy landscape approach was proposed to address it. This approach is derived from a simple idea of first learning local distributions, and followed by dynamic assembly of which to infer global joint distribution of a target molecular system. When compared with conventional explicit solvent molecular dynamics simulations, a simple and approximate implementation of this theory in protein structural refinement harvested acceleration of about six orders of magnitude without loss of accuracy. While this initial test revealed tremendous benefits for addressing repetitive local sampling, there are some implicit assumptions need to be articulated. Here, I present a more thorough discussion of repetitive local sampling; potential options for learning local distributions; a more general formulation with potential extension to simulation of near equilibrium molecular systems; the prospect of developing computation driven molecular science; the connection to mainstream residue pair distance distribution based protein structure prediction/refinement; and the fundamental difference of utilizing averaging from conventional molecular simulation framework based on potential of mean force. This more general development is termed the local distribution theory to release the limitation of strict thermodynamic equilibrium in its potential wide application in general soft condensed molecular systems.